3-[1-(1H-pyrazol-5-yl)ethylamino]-3-thiophen-2-ylpropanoic acid

C12H15N3O2S — CID 54881907

IUPAC3-[1-(1H-pyrazol-5-yl)ethylamino]-3-thiophen-2-ylpropanoic acid
SMILESCC(NC(CC(=O)O)c1cccs1)c1ccn[nH]1
InChIInChI=1S/C12H15N3O2S/c1-8(9-4-5-13-15-9)14-10(7-12(16)17)11-3-2-6-18-11/h2-6,8,10,14H,7H2,1H3,(H,13,15)(H,16,17)
InChIKeyROKKHQNPONPSPU-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.34
Rot. Bonds6

About 3-[1-(1H-pyrazol-5-yl)ethylamino]-3-thiophen-2-ylpropanoic acid

3-[1-(1H-pyrazol-5-yl)ethylamino]-3-thiophen-2-ylpropanoic acid (PubChem CID 54881907) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 3-[1-(1H-pyrazol-5-yl)ethylamino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[1-(1H-pyrazol-5-yl)ethylamino]-3-thiophen-2-ylpropanoic acid
PubChem CID54881907
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name3-[1-(1H-pyrazol-5-yl)ethylamino]-3-thiophen-2-ylpropanoic acid
SMILESCC(NC(CC(=O)O)c1cccs1)c1ccn[nH]1
InChIInChI=1S/C12H15N3O2S/c1-8(9-4-5-13-15-9)14-10(7-12(16)17)11-3-2-6-18-11/h2-6,8,10,14H,7H2,1H3,(H,13,15)(H,16,17)
InChIKeyROKKHQNPONPSPU-UHFFFAOYSA-N
XLogP2.34
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1H-pyrazol-5-yl)ethylamino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[1-(1H-pyrazol-5-yl)ethylamino]-3-thiophen-2-ylpropanoic acid (CID 54881907) is 3-[1-(1H-pyrazol-5-yl)ethylamino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[1-(1H-pyrazol-5-yl)ethylamino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[1-(1H-pyrazol-5-yl)ethylamino]-3-thiophen-2-ylpropanoic acid is CC(NC(CC(=O)O)c1cccs1)c1ccn[nH]1.
What is the InChIKey of 3-[1-(1H-pyrazol-5-yl)ethylamino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is ROKKHQNPONPSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-8(9-4-5-13-15-9)14-10(7-12(16)17)11-3-2-6-18-11/h2-6,8,10,14H,7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 3-[1-(1H-pyrazol-5-yl)ethylamino]-3-thiophen-2-ylpropanoic acid?
3-[1-(1H-pyrazol-5-yl)ethylamino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 265.34 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1H-pyrazol-5-yl)ethylamino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 54881907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).